Materials id 578752 / Sr11InSb9 / Iba2 (45)

Phonon band structure

../../_images/mp-578752-band.png

Phonon DOS

../../_images/mp-578752-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-578752-tprops.png

POSCAR.yaml

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.

lattice:
- [    12.3252998100000006,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    12.9764706400000005,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    17.4767336499999999 ] # c
points:
- symbol: Sr # 1
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.8204871900000000 ]
  mass: 87.620000
- symbol: Sr # 2
  coordinates: [  0.8401423600000000,  0.3269804500000000,  0.0003453300000000 ]
  mass: 87.620000
- symbol: Sr # 3
  coordinates: [  0.9115185300000000,  0.7718457900000000,  0.1583892900000000 ]
  mass: 87.620000
- symbol: Sr # 4
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.3204871900000000 ]
  mass: 87.620000
- symbol: Sr # 5
  coordinates: [  0.8141347300000000,  0.0588460000000000,  0.1299366700000000 ]
  mass: 87.620000
- symbol: Sr # 6
  coordinates: [  0.8159749900000000,  0.0540434400000000,  0.8717524100000000 ]
  mass: 87.620000
- symbol: Sr # 7
  coordinates: [  0.6598576400000000,  0.8269804500000000,  0.0003453300000000 ]
  mass: 87.620000
- symbol: Sr # 8
  coordinates: [  0.8159749900000000,  0.9459565599999999,  0.3717524100000000 ]
  mass: 87.620000
- symbol: Sr # 9
  coordinates: [  0.5718537299999999,  0.2784037400000000,  0.8421146800000000 ]
  mass: 87.620000
- symbol: Sr # 10
  coordinates: [  0.0884814700000000,  0.2281542100000000,  0.1583892900000000 ]
  mass: 87.620000
- symbol: Sr # 11
  coordinates: [  0.9281462700000001,  0.7784037400000000,  0.8421146800000000 ]
  mass: 87.620000
- symbol: Sr # 12
  coordinates: [  0.1858652700000000,  0.0588460000000000,  0.6299366700000000 ]
  mass: 87.620000
- symbol: Sr # 13
  coordinates: [  0.1840250100000000,  0.0540434400000000,  0.3717524100000000 ]
  mass: 87.620000
- symbol: Sr # 14
  coordinates: [  0.4115185300000000,  0.7281542100000000,  0.1583892900000000 ]
  mass: 87.620000
- symbol: Sr # 15
  coordinates: [  0.4281462700000000,  0.7215962600000000,  0.8421146800000000 ]
  mass: 87.620000
- symbol: Sr # 16
  coordinates: [  0.0718537300000000,  0.2215962600000000,  0.8421146800000000 ]
  mass: 87.620000
- symbol: Sr # 17
  coordinates: [  0.5884814700000000,  0.2718457900000000,  0.1583892900000000 ]
  mass: 87.620000
- symbol: Sr # 18
  coordinates: [  0.3401423600000000,  0.1730195500000000,  0.0003453300000000 ]
  mass: 87.620000
- symbol: Sr # 19
  coordinates: [  0.1858652700000000,  0.9411540000000000,  0.1299366700000000 ]
  mass: 87.620000
- symbol: Sr # 20
  coordinates: [  0.1598576400000000,  0.6730195500000000,  0.0003453300000000 ]
  mass: 87.620000
- symbol: Sr # 21
  coordinates: [  0.8141347300000000,  0.9411540000000000,  0.6299366700000000 ]
  mass: 87.620000
- symbol: Sr # 22
  coordinates: [  0.1840250100000000,  0.9459565599999999,  0.8717524100000000 ]
  mass: 87.620000
- symbol: Sr # 23
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.3204871900000000 ]
  mass: 87.620000
- symbol: Sr # 24
  coordinates: [  0.3401423600000000,  0.8269804500000000,  0.5003453300000000 ]
  mass: 87.620000
- symbol: Sr # 25
  coordinates: [  0.4115185300000000,  0.2718457900000000,  0.6583892900000000 ]
  mass: 87.620000
- symbol: Sr # 26
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.8204871900000000 ]
  mass: 87.620000
- symbol: Sr # 27
  coordinates: [  0.3141347300000000,  0.5588460000000000,  0.6299366700000000 ]
  mass: 87.620000
- symbol: Sr # 28
  coordinates: [  0.3159749900000000,  0.5540434400000001,  0.3717524100000000 ]
  mass: 87.620000
- symbol: Sr # 29
  coordinates: [  0.1598576400000000,  0.3269804500000000,  0.5003453300000000 ]
  mass: 87.620000
- symbol: Sr # 30
  coordinates: [  0.3159749900000000,  0.4459565600000000,  0.8717524100000000 ]
  mass: 87.620000
- symbol: Sr # 31
  coordinates: [  0.0718537300000000,  0.7784037400000000,  0.3421146800000000 ]
  mass: 87.620000
- symbol: Sr # 32
  coordinates: [  0.5884814700000000,  0.7281542100000000,  0.6583892900000000 ]
  mass: 87.620000
- symbol: Sr # 33
  coordinates: [  0.4281462700000000,  0.2784037400000000,  0.3421146800000000 ]
  mass: 87.620000
- symbol: Sr # 34
  coordinates: [  0.6858652700000000,  0.5588460000000000,  0.1299366700000000 ]
  mass: 87.620000
- symbol: Sr # 35
  coordinates: [  0.6840250100000000,  0.5540434400000001,  0.8717524100000000 ]
  mass: 87.620000
- symbol: Sr # 36
  coordinates: [  0.9115185300000000,  0.2281542100000000,  0.6583892900000000 ]
  mass: 87.620000
- symbol: Sr # 37
  coordinates: [  0.9281462700000001,  0.2215962600000000,  0.3421146800000000 ]
  mass: 87.620000
- symbol: Sr # 38
  coordinates: [  0.5718537299999999,  0.7215962600000000,  0.3421146800000000 ]
  mass: 87.620000
- symbol: Sr # 39
  coordinates: [  0.0884814700000000,  0.7718457900000000,  0.6583892900000000 ]
  mass: 87.620000
- symbol: Sr # 40
  coordinates: [  0.8401423600000000,  0.6730195500000000,  0.5003453300000000 ]
  mass: 87.620000
- symbol: Sr # 41
  coordinates: [  0.6858652700000000,  0.4411540000000000,  0.6299366700000000 ]
  mass: 87.620000
- symbol: Sr # 42
  coordinates: [  0.6598576400000000,  0.1730195500000000,  0.5003453300000000 ]
  mass: 87.620000
- symbol: Sr # 43
  coordinates: [  0.3141347300000000,  0.4411540000000000,  0.1299366700000000 ]
  mass: 87.620000
- symbol: Sr # 44
  coordinates: [  0.6840250100000000,  0.4459565600000000,  0.3717524100000000 ]
  mass: 87.620000
- symbol: In # 45
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.1088091400000000 ]
  mass: 114.818000
- symbol: In # 46
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.6088091400000000 ]
  mass: 114.818000
- symbol: In # 47
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.6088091400000000 ]
  mass: 114.818000
- symbol: In # 48
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.1088091400000000 ]
  mass: 114.818000
- symbol: Sb # 49
  coordinates: [  0.3219113300000000,  0.8216029700000000,  0.3169801300000000 ]
  mass: 121.760000
- symbol: Sb # 50
  coordinates: [  0.9657563900000000,  0.8942896500000000,  0.0031452100000000 ]
  mass: 121.760000
- symbol: Sb # 51
  coordinates: [  0.6780886699999999,  0.1783970300000000,  0.3169801300000000 ]
  mass: 121.760000
- symbol: Sb # 52
  coordinates: [  0.6273674299999999,  0.1171833100000000,  0.9964884700000000 ]
  mass: 121.760000
- symbol: Sb # 53
  coordinates: [  0.3502606300000000,  0.8596533800000000,  0.6905073600000000 ]
  mass: 121.760000
- symbol: Sb # 54
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7487245400000000 ]
  mass: 121.760000
- symbol: Sb # 55
  coordinates: [  0.6497393700000000,  0.8596533800000000,  0.1905073600000000 ]
  mass: 121.760000
- symbol: Sb # 56
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2487245400000000 ]
  mass: 121.760000
- symbol: Sb # 57
  coordinates: [  0.1273674300000000,  0.3828166900000000,  0.9964884700000000 ]
  mass: 121.760000
- symbol: Sb # 58
  coordinates: [  0.3219113300000000,  0.1783970300000000,  0.8169801300000000 ]
  mass: 121.760000
- symbol: Sb # 59
  coordinates: [  0.6780886699999999,  0.8216029700000000,  0.8169801300000000 ]
  mass: 121.760000
- symbol: Sb # 60
  coordinates: [  0.3726325700000000,  0.8828166900000000,  0.9964884700000000 ]
  mass: 121.760000
- symbol: Sb # 61
  coordinates: [  0.6497393700000000,  0.1403466200000000,  0.6905073600000000 ]
  mass: 121.760000
- symbol: Sb # 62
  coordinates: [  0.5342436100000000,  0.3942896500000000,  0.0031452100000000 ]
  mass: 121.760000
- symbol: Sb # 63
  coordinates: [  0.4657563900000000,  0.6057103500000000,  0.0031452100000000 ]
  mass: 121.760000
- symbol: Sb # 64
  coordinates: [  0.3502606300000000,  0.1403466200000000,  0.1905073600000000 ]
  mass: 121.760000
- symbol: Sb # 65
  coordinates: [  0.0342436100000000,  0.1057103500000000,  0.0031452100000000 ]
  mass: 121.760000
- symbol: Sb # 66
  coordinates: [  0.8726325700000001,  0.6171833100000000,  0.9964884700000000 ]
  mass: 121.760000
- symbol: Sb # 67
  coordinates: [  0.8219113300000001,  0.3216029700000000,  0.8169801300000000 ]
  mass: 121.760000
- symbol: Sb # 68
  coordinates: [  0.4657563900000000,  0.3942896500000000,  0.5031452100000000 ]
  mass: 121.760000
- symbol: Sb # 69
  coordinates: [  0.1780886700000000,  0.6783970300000000,  0.8169801300000000 ]
  mass: 121.760000
- symbol: Sb # 70
  coordinates: [  0.1273674300000000,  0.6171833100000000,  0.4964884700000000 ]
  mass: 121.760000
- symbol: Sb # 71
  coordinates: [  0.8502606300000000,  0.3596533800000000,  0.1905073600000000 ]
  mass: 121.760000
- symbol: Sb # 72
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.2487245400000000 ]
  mass: 121.760000
- symbol: Sb # 73
  coordinates: [  0.1497393700000000,  0.3596533800000000,  0.6905073600000000 ]
  mass: 121.760000
- symbol: Sb # 74
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.7487245400000000 ]
  mass: 121.760000
- symbol: Sb # 75
  coordinates: [  0.6273674299999999,  0.8828166900000000,  0.4964884700000000 ]
  mass: 121.760000
- symbol: Sb # 76
  coordinates: [  0.8219113300000001,  0.6783970300000000,  0.3169801300000000 ]
  mass: 121.760000
- symbol: Sb # 77
  coordinates: [  0.1780886700000000,  0.3216029700000000,  0.3169801300000000 ]
  mass: 121.760000
- symbol: Sb # 78
  coordinates: [  0.8726325700000001,  0.3828166900000000,  0.4964884700000000 ]
  mass: 121.760000
- symbol: Sb # 79
  coordinates: [  0.1497393700000000,  0.6403466200000000,  0.1905073600000000 ]
  mass: 121.760000
- symbol: Sb # 80
  coordinates: [  0.0342436100000000,  0.8942896500000000,  0.5031452100000000 ]
  mass: 121.760000
- symbol: Sb # 81
  coordinates: [  0.9657563900000000,  0.1057103500000000,  0.5031452100000000 ]
  mass: 121.760000
- symbol: Sb # 82
  coordinates: [  0.8502606300000000,  0.6403466200000000,  0.6905073600000000 ]
  mass: 121.760000
- symbol: Sb # 83
  coordinates: [  0.5342436100000000,  0.6057103500000000,  0.5031452100000000 ]
  mass: 121.760000
- symbol: Sb # 84
  coordinates: [  0.3726325700000000,  0.1171833100000000,  0.4964884700000000 ]
  mass: 121.760000
poscar_order:
- 1
- 2
- 3
- 4
- 5
- 6
- 7
- 8
- 9
- 10
- 11
- 12
- 13
- 14
- 15
- 16
- 17
- 18
- 19
- 20
- 21
- 22
- 23
- 24
- 25
- 26
- 27
- 28
- 29
- 30
- 31
- 32
- 33
- 34
- 35
- 36
- 37
- 38
- 39
- 40
- 41
- 42
- 43
- 44
- 45
- 46
- 47
- 48
- 49
- 50
- 51
- 52
- 53
- 54
- 55
- 56
- 57
- 58
- 59
- 60
- 61
- 62
- 63
- 64
- 65
- 66
- 67
- 68
- 69
- 70
- 71
- 72
- 73
- 74
- 75
- 76
- 77
- 78
- 79
- 80
- 81
- 82
- 83
- 84

Citation

The initial crystal structure used to perform phonon calculation is obtained from the Materials Project. The phonon band structure paths are determined using SeeK-path. More details about how to obtain the crystal structure, how to determine the band structure paths, and those citations are found at References and citations.

License

The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.

license